NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate (NP0184672)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 23:51:34 UTC

Updated at

2022-09-03 23:51:34 UTC

NP-MRD ID

NP0184672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate

Description

Transconitine C belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. (1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate is found in Aconitum transsectum. Based on a literature review very few articles have been published on Transconitine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201512D          

 48 53  0  0  1  0            999 V2000
    9.8663   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0097   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5821   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2966   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0110   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7255   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4400   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1544   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8689   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5834   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5834   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2979   -0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0123   -0.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2560   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    0.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2710    1.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6902   -0.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8660   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9741   -1.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7507   -1.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6888   -0.9909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3350   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1023   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2234   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7485   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2125   -2.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0123   -2.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6121   -2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4026   -2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2662   -3.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   -4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8171   -3.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6468   -4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607   -5.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0449   -4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9752   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5950   -2.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1877   -2.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3437   -1.5905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1125   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9142   -3.0260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 26  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 44  1  6  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  6  0  0  0
 48 47  1  1  0  0  0
 39 48  1  0  0  0  0
 33 48  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   12.7586    1.8622   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732    2.0155    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    0.7077    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241   -0.3947   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -0.1039   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894    0.1050    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   -1.1024    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -0.8368    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -0.5296    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -1.6935    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -1.3879   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.1296    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.8328    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -1.9838   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.7053   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.4520   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -1.4282    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -1.2066   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -0.9470   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6935   -2.1244    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -2.8461    0.4576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7848   -4.2367    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -4.8988    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   -2.4980   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5344   -1.1881   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -0.0771   -0.9267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4418   -0.7225   -1.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8759   -2.1079   -1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7382   -2.9140   -1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -3.5034   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -4.3713   -3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -3.3086   -4.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    1.0450    0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8813    1.6247    0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9470    0.7950    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9826    1.0214   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9088    2.6556    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    3.7964    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    3.3397    0.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8524    4.4397   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    5.5868    0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    6.5294    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.7992    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    1.6634    2.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    0.5948    1.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3923    0.3162    0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2787    1.5478   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    2.1564   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2042    1.6097   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3008    2.8251   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853    1.0444   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    2.7504    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    2.3445   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6420    0.4252    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248    0.8321    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8552   -0.4699   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1632   -1.3389    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    0.7124   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091   -1.0199   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    0.2745   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    0.9775    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574   -2.0039    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226   -1.3009    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   -1.6925    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    0.0872    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -0.3506    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    0.4140    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -1.8993   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -2.6063    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.4976   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -2.2274   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.1856    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -1.9892    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    0.0395   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -0.4852    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -2.0769   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -2.9534   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -2.5021   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.7943   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -1.7826    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -2.8869    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531   -2.6734    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -5.9788    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -4.7835    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -4.6310    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644   -3.3162   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4844   -1.3104   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -1.2130    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    0.3531   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.2258   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -2.0095   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -5.2911   -3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331   -4.6585   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -3.8094   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1341    2.2473   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385    0.8322   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2871    2.0855   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8078    0.3248   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9536    3.0678    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    2.2753    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756    4.4750    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    4.3385    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    4.7254   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    4.0724   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915    6.3626    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    7.1110   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    7.3711    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    3.3480    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -0.2446    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.3164    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.3052   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    2.2463    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    2.4494   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26 33  1  0
 33 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  2  0
 43 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 39 38  1  0
 38 37  1  0
 37 34  1  0
 34 35  1  0
 35 36  1  0
 27 19  1  0
 45 33  1  0
 46 19  1  0
 28 24  1  0
 33 34  1  1
 39 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  1
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  6
 25 87  1  0
 25 88  1  0
 26 89  1  6
 27 90  1  6
 28 91  1  6
 31 92  1  0
 31 93  1  0
 31 94  1  0
 48113  1  6
 47111  1  0
 47112  1  0
 46110  1  1
 45109  1  1
 43108  1  0
 40103  1  0
 40104  1  0
 42105  1  0
 42106  1  0
 42107  1  0
 38101  1  0
 38102  1  0
 37 99  1  0
 37100  1  0
 34 95  1  6
 36 96  1  0
 36 97  1  0
 36 98  1  0
M  END


  Mrv1652309042201512D          

 48 53  0  0  1  0            999 V2000
    9.8663   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0097   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5821   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2966   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0110   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7255   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4400   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1544   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8689   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5834   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5834   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2979   -0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0123   -0.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2560   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    0.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2710    1.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6902   -0.4373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8660   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9741   -1.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7507   -1.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6888   -0.9909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3350   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1023   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2234   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7485   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2125   -2.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0123   -2.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6121   -2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4026   -2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2662   -3.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   -4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8171   -3.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6468   -4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607   -5.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0449   -4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9752   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5950   -2.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1877   -2.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3437   -1.5905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1125   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9142   -3.0260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 26  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 44  1  6  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  6  0  0  0
 48 47  1  1  0  0  0
 39 48  1  0  0  0  0
 33 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(C)=O)[C@]13[C@@H]4C[C@H]2[C@H]1N=C[C@]4(COC)CC[C@@H]3OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(43)48-39-24-31(45-4)28-22-29(35(39)36(28)47-27(2)42)40-32-23-30(39)37(40)41-25-38(32,26-44-3)21-20-33(40)46-5/h25,28-33,35-37H,6-24,26H2,1-5H3/t28-,29-,30+,31+,32-,33+,35-,36+,37-,38+,39+,40-/m1/s1

> <INCHI_KEY>
WHWURDKMQDQFAX-QORIEWQYSA-N

> <FORMULA>
C40H65NO7

> <MOLECULAR_WEIGHT>
671.96

> <EXACT_MASS>
671.476103437

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.85176570723658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-8-yl hexadecanoate

> <JCHEM_LOGP>
6.576710998333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.381320348708663

> <JCHEM_POLAR_SURFACE_AREA>
92.65

> <JCHEM_REFRACTIVITY>
185.27579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-8-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      18.417  -0.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.751  -1.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.084  -0.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.418  -1.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.752  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.086  -1.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.419  -0.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.753  -1.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.087  -0.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.420  -1.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.754  -0.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.088  -1.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.421  -0.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.755  -1.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.089  -0.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.422  -1.655   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      38.422  -3.195   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.756  -0.885   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      41.090  -1.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.545  -0.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.067   0.374   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      43.439   1.869   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.919   2.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.222  -0.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.550  -2.808   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.885  -3.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.468  -2.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.219  -1.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      45.425  -2.807   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      46.858  -2.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.084  -0.718   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      48.064  -3.199   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      41.463  -4.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.956  -5.038   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      44.076  -3.980   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      45.551  -4.421   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.430  -6.523   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.258  -7.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.725  -7.123   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.407  -8.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      41.553  -9.658   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      43.017  -9.180   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.154  -6.909   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      38.444  -5.467   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      39.550  -4.069   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.842  -2.969   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.410  -4.926   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.906  -5.649   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   19   28                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   34   45   48                                             
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43   48                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   33   46                                                  
CONECT   46   45   19   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   39   33                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₅NO₇

Average Mass

671.9600 Da

Monoisotopic Mass

671.47610 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-8-yl hexadecanoate

Traditional Name

(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-11-en-8-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(C)=O)[C@]13[C@@H]4C[C@H]2[C@H]1N=C[C@]4(COC)CC[C@@H]3OC

InChI Identifier

InChI=1S/C40H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(43)48-39-24-31(45-4)28-22-29(35(39)36(28)47-27(2)42)40-32-23-30(39)37(40)41-25-38(32,26-44-3)21-20-33(40)46-5/h25,28-33,35-37H,6-24,26H2,1-5H3/t28-,29-,30+,31+,32-,33+,35-,36+,37-,38+,39+,40-/m1/s1

InChI Key

WHWURDKMQDQFAX-QORIEWQYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum transsectum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Fatty acid ester
Tetrahydropyridine
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Imine
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.58	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.65 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	185.28 m³·mol⁻¹	ChemAxon
Polarizability	80.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101939156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate (NP0184672)

MOL for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

3D MOL for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

3D SDF for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

3D-SDF for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

PDB for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

3D PDB for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

SMILES for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

INCHI for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

Structure for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)

3D Structure for NP0184672 ((1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-(acetyloxy)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-8-yl hexadecanoate)